论文信息 - On the origin of energy barriers in the excited states of He2

On the origin of energy barriers in the excited states of He2

Abstract The A 1 Σ + u and C 1 Σ + g states of He 2 have been examined using self-consistent (spatially projected) generalized valence bond (GVB) wavefunctions. We find both states to have humps (0.06 and 0.22 eV, respectively) at large R (3.1 A and 2.1 A, respectively). The repulsive nature of these states at large R results from non-bonding interactions between the singlet pairs of orbitals located on different centers. For R smaller than the size of the excited He orbital (2s or 2p), the state becomes attractive if the symmetry is such that the wavefunction can build in attractive He + 2 ( 2 Σ + u ) character.

William A. Goddard | S. L. Guberman | W. Goddard | S. Guberman

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